3-methyl-2H-thiepin-5-one

C7H8OS — CID 18339251

IUPAC3-methyl-2H-thiepin-5-one
SMILESCC1=CC(=O)C=CSC1
InChIInChI=1S/C7H8OS/c1-6-4-7(8)2-3-9-5-6/h2-4H,5H2,1H3
InChIKeyFXPRZINFLJXQDI-UHFFFAOYSA-N
MW140.21 g/mol
LogP1.76
Rot. Bonds

About 3-methyl-2H-thiepin-5-one

3-methyl-2H-thiepin-5-one (PubChem CID 18339251) has the molecular formula C7H8OS and a molecular weight of 140.21 g/mol. Its IUPAC name is 3-methyl-2H-thiepin-5-one.

Molecular Properties

Compound Name3-methyl-2H-thiepin-5-one
PubChem CID18339251
Molecular FormulaC7H8OS
Molecular Weight140.21 g/mol
Exact Mass140.03
IUPAC Name3-methyl-2H-thiepin-5-one
SMILESCC1=CC(=O)C=CSC1
InChIInChI=1S/C7H8OS/c1-6-4-7(8)2-3-9-5-6/h2-4H,5H2,1H3
InChIKeyFXPRZINFLJXQDI-UHFFFAOYSA-N
XLogP1.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.21
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-methyl-2H-thiepin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2H-thiepin-5-one?
The IUPAC name of 3-methyl-2H-thiepin-5-one (CID 18339251) is 3-methyl-2H-thiepin-5-one.
What is the SMILES notation for 3-methyl-2H-thiepin-5-one?
The canonical SMILES for 3-methyl-2H-thiepin-5-one is CC1=CC(=O)C=CSC1.
What is the InChIKey of 3-methyl-2H-thiepin-5-one?
The InChIKey is FXPRZINFLJXQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8OS/c1-6-4-7(8)2-3-9-5-6/h2-4H,5H2,1H3.
What are the key properties of 3-methyl-2H-thiepin-5-one?
3-methyl-2H-thiepin-5-one has a molecular weight of 140.21 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2H-thiepin-5-one is sourced from PubChem (CID 18339251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).